Compound Detail
CHEMBL1075629
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c1cc2c(cc1OCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL1075629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITYQNXWROCRMOE-GZALVWPRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
663.0
MW (Da)
9.25
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 6.2 | nM | 8.21 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 20144870 |
| Mu-type opioid receptor | Ki | = | 7.1 | nM | 8.15 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 20144870 |
| Delta-type opioid receptor | Ki | = | 180.0 | nM | 6.75 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 20144870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Unchecked | 2 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Mu-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Kappa-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine